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Molecular dynamics simulation was used to better understand a single, non-crystalline cellulose molecular chain and its response to high-temperature treatment. The system temperature was varied from 430 K to 510 K, and the temperature interval was 20 K. Under the polymer consistent force field (PCFF), the dynamics simulation of each temperature was completed under the constant pressure/constant temperature dynamics (NPT). The experimental results showed that the mechanical properties of cellulose heat-treated at high temperature in a vacuum environment initially increased and then decreased with the increase of temperature. When the temperature was at 450 K, the mechanical properties reached an optimal state. Moreover, its mechanical properties were noticeably related to the connection of hydrogen bonds in the cellulose molecular chain and the thermal motion of the molecular chain.